Vibrational Frequencies calculated at mPW1PW91/6-31G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3155 |
3002 |
7.81 |
96.59 |
0.09 |
0.16 |
| 2 |
A1 |
1480 |
1408 |
0.03 |
12.71 |
0.74 |
0.85 |
| 3 |
A1 |
731 |
696 |
14.80 |
12.63 |
0.11 |
0.20 |
| 4 |
A1 |
292 |
277 |
0.70 |
6.96 |
0.55 |
0.71 |
| 5 |
A2 |
1203 |
1145 |
0.00 |
12.74 |
0.75 |
0.86 |
| 6 |
B1 |
3239 |
3082 |
0.07 |
60.70 |
0.75 |
0.86 |
| 7 |
B1 |
916 |
872 |
2.35 |
3.46 |
0.75 |
0.86 |
| 8 |
B2 |
1320 |
1256 |
46.86 |
5.25 |
0.75 |
0.86 |
| 9 |
B2 |
772 |
735 |
153.77 |
4.72 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6553.1 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 6235.3 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.448 |
|
|
|
| 2 |
H |
0.231 |
|
|
|
| 3 |
H |
0.231 |
|
|
|
| 4 |
Cl |
-0.007 |
|
|
|
| 5 |
Cl |
-0.007 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.000 |
1.850 |
1.850 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-31.071 |
0.000 |
0.000 |
| y |
0.000 |
-33.854 |
0.000 |
| z |
0.000 |
0.000 |
-29.462 |
|
| Traceless |
| | x | y | z |
| x |
0.587 |
0.000 |
0.000 |
| y |
0.000 |
-3.588 |
0.000 |
| z |
0.000 |
0.000 |
3.000 |
|
| Polar |
| 3z2-r2 | 6.000 |
| x2-y2 | 2.783 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.006 |
0.000 |
0.000 |
| y |
0.000 |
6.191 |
0.000 |
| z |
0.000 |
0.000 |
3.801 |
<r2> (average value of r
2) Å
2
| <r2> |
104.667 |
| (<r2>)1/2 |
10.231 |